CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190041_t0 (2532209)

Formula C₁₈H₁₄Cl₂N₄S₂

MW 421.36

InChIKey LPXDRARLPCJBRW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6

logP 5.6468

PSA 99.74

MR 111.597

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.63661

PM7_Total_Energy_ev -4030.43879

PM7_Electronic_Energy_ev -34092.98769

PM7_Dipole_Debye 10.08199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.068

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 335.88

PM7_COSMO_Volue_cubic_ang 453.74

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.068

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 2.9317378654555775

OPENEYE_Name 4-(2,6-dichlorophenyl)-5-[(1-methylindol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thiol

SMILES c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)S

Canonical_SMILES Sc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C

InChI 1/C18H14Cl2N4S2/c1-23-9-15(11-5-2-3-8-14(11)23)26-10-16-21-22-18(25)24(16)17-12(19)6-4-7-13(17)20/h2-9H,10H2,1H3,(H,22,25)/f/h25H

InChI_3D 1S/C18H14Cl2N4S2/c1-23-9-15(11-5-2-3-8-14(11)23)26-10-16-21-22-18(25)24(16)17-12(19)6-4-7-13(17)20/h2-9H,10H2,1H3,(H,22,25)

AuxInfo 1/1/N:17,1,2,3,4,6,7,5,8,18,9,13,14,10,12,15,11,16,25,26,19,20,21,22,23,24/E:(6,7)(12,13)(19,20)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNSSClClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;;d8s9;s6d11;d7s11;;;;s15;d15;d16s19;s8s10s17;s11s15s16;s16;s12s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s23;/rC:;0,1.0058,0;3.4801,-5.8426,0;.868,-.4978,0;.868,1.5138,0;2.9851,-4.9737,0;4.4853,-5.8455,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;4.4903,-4.1105,0;2.6938,-.3125,0;3.4851,-4.1076,0;4.9955,-4.9795,0;4.959,-1.6795,0;6.3596,-2.489,0;3.0028,2.268,0;3.9809,-1.4715,0;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;5.3652,-2.5949,0;7.0274,-3.2333,0;3.0028,-1.2636,0;2.9864,-3.2409,0;5.9955,-4.9824,0;-.4327,-.2506,0;-.4337,1.2545,0;3.2282,-6.2745,0;.8677,-.9978,0;.868,2.0138,0;2.4851,-4.9722,0;4.7328,-6.28,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.8769,-1.9606,0;4.0849,-.9825,0;7.5167,-3.1302,0;

Duplicates CHEMBL5190041_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190041_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190041_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190041_t0.sdf

Formula	C₁₈H₁₄Cl₂N₄S₂
MW	421.36
InChIKey	LPXDRARLPCJBRW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6
logP	5.6468
PSA	99.74
MR	111.597
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.63661
PM7_Total_Energy_ev	-4030.43879
PM7_Electronic_Energy_ev	-34092.98769
PM7_Dipole_Debye	10.08199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.068
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	335.88
PM7_COSMO_Volue_cubic_ang	453.74
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.068
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	2.9317378654555775
OPENEYE_Name	4-(2,6-dichlorophenyl)-5-[(1-methylindol-3-yl)sulfanylmethyl]-1,2,4-triazole-3-thiol
SMILES	c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)S
Canonical_SMILES	Sc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C
InChI	1/C18H14Cl2N4S2/c1-23-9-15(11-5-2-3-8-14(11)23)26-10-16-21-22-18(25)24(16)17-12(19)6-4-7-13(17)20/h2-9H,10H2,1H3,(H,22,25)/f/h25H
InChI_3D	1S/C18H14Cl2N4S2/c1-23-9-15(11-5-2-3-8-14(11)23)26-10-16-21-22-18(25)24(16)17-12(19)6-4-7-13(17)20/h2-9H,10H2,1H3,(H,22,25)
AuxInfo	1/1/N:17,1,2,3,4,6,7,5,8,18,9,13,14,10,12,15,11,16,25,26,19,20,21,22,23,24/E:(6,7)(12,13)(19,20)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNSSClClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;;d8s9;s6d11;d7s11;;;;s15;d15;d16s19;s8s10s17;s11s15s16;s16;s12s18;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s23;/rC:;0,1.0058,0;3.4801,-5.8426,0;.868,-.4978,0;.868,1.5138,0;2.9851,-4.9737,0;4.4853,-5.8455,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;4.4903,-4.1105,0;2.6938,-.3125,0;3.4851,-4.1076,0;4.9955,-4.9795,0;4.959,-1.6795,0;6.3596,-2.489,0;3.0028,2.268,0;3.9809,-1.4715,0;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;5.3652,-2.5949,0;7.0274,-3.2333,0;3.0028,-1.2636,0;2.9864,-3.2409,0;5.9955,-4.9824,0;-.4327,-.2506,0;-.4337,1.2545,0;3.2282,-6.2745,0;.8677,-.9978,0;.868,2.0138,0;2.4851,-4.9722,0;4.7328,-6.28,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.8769,-1.9606,0;4.0849,-.9825,0;7.5167,-3.1302,0;
Duplicates	CHEMBL5190041_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190041_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190041_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190041_t0.sdf